N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide

C18H25N4OS+ — CID 8600526

IUPACN-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CC[NH+](Cc3cc(C)on3)CC2)c1
InChIInChI=1S/C18H24N4OS/c1-13-4-5-14(2)17(10-13)19-18(24)22-8-6-21(7-9-22)12-16-11-15(3)23-20-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,19,24)/p+1
InChIKeyVYGPXTYHYIXQSQ-UHFFFAOYSA-O
MW345.49 g/mol
LogP1.70
Rot. Bonds3

About N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide

N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 8600526) has the molecular formula C18H25N4OS+ and a molecular weight of 345.49 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID8600526
Molecular FormulaC18H25N4OS+
Molecular Weight345.49 g/mol
Exact Mass345.17
IUPAC NameN-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CC[NH+](Cc3cc(C)on3)CC2)c1
InChIInChI=1S/C18H24N4OS/c1-13-4-5-14(2)17(10-13)19-18(24)22-8-6-21(7-9-22)12-16-11-15(3)23-20-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,19,24)/p+1
InChIKeyVYGPXTYHYIXQSQ-UHFFFAOYSA-O
XLogP1.70
TPSA45.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600516
N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
CID 9240625
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide
CID 9284434
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640723
N-(2,5-dimethylphenyl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30663123
N-(2,5-dimethylphenyl)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]acetamide
CID 9321819
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185375
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide (CID 8600526) is N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CC[NH+](Cc3cc(C)on3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is VYGPXTYHYIXQSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4OS/c1-13-4-5-14(2)17(10-13)19-18(24)22-8-6-21(7-9-22)12-16-11-15(3)23-20-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,19,24)/p+1.
What are the key properties of N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 345.49 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8600526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).